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CS-W001157 4
Total: USD 88.00

Isophorone

  • CAS No. 78-59-1

  • Cat. No. CS-0015924
  • Purity≥98%
  • MDL No.MFCD00001584

*For research and further manufacturing use only, not for direct human use.

Isophorone|CS-0015924

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General Information

  • CAS No. 78-59-1
  • Cat. No. CS-0015924
  • Purity ≥98%
  • MDL No. MFCD00001584
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₁₄O
  • Molecular Weight 138.21
  • Synonym(s) None
  • SMILES O=C1C=C(C)CC(C)(C)C1

Application

Isophorone serves as a versatile building block in organic synthesis, enabling efficient access to functionalized cyclic structures via Diels-Alder reactions and aldol condensations. Its conjugated enone system provides high reactivity in Michael additions and facilitates the construction of complex carbocyclic and heterocyclic scaffolds. Bench-stable and readily purified by distillation, it functions effectively in multi-step syntheses requiring robust functional group tolerance and predictable regiochemistry.

Synthesis

  • Route1

    References

    • Berini, Christophe; Winkelmann, Ole H.; Otten, Jennifer; Vicic, David A.; Navarro, Oscar Chemistry - A European Journal, 2010 , vol. 16, # 23 p. 6857 - 6860
  • Route2

    References

    • Garlaschelli, Luigi; Vidari, Giovanni Gazzetta Chimica Italiana, 1987 , vol. 117, # 5 p. 251 - 254
  • Route3
    • null|null
      24829-47-8
    • null|null
      502-42-1
    • ~73%
    • In-stock
      Isophorone|CS-0015924
      78-59-1

    References

    • BP Chemicals International Limited Patent: US3983142 A1, 1976 ;

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07,GHS08
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302+H312-H319-H335-H351
Precautionary Statements : P261-P264-P270-P271-P280-P305+P351+P338-P363-P403+P233-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   17.07
  • LogP   2.3218
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   0

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